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1-Chloro-1-Propene
CAS: 590-21-6 | C3H5Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
590-21-6
Molecular Formula:
C3H5Cl
Molecular Weight:
76.52600000000001 g/mol
Names and Synonyms:
1-Chloro-1-Propene
Synonym
1-Propene, 1-chloro-
Synonym
Propene, 1-chloro-
Synonym
1-Chloro-1-propene
Synonym
1-Chloropropene
Synonym
Propenyl chloride
Synonym
1-Chloropropylene
Synonym
NSC 6155
Synonym
Identifiers:
SMILES:
CC=CCl
InChI:
InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 76.53 g/mol | Legacy Database |
| cas-boiling-point | 35-36 °C None | Legacy Database |
| cas-canonical-smile | ClC=CC None | Legacy Database |
| cas-inchi | InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OWXJKYNZGFSVRC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Chloro-1-propene None | Legacy Database |
| LogP | 1.7588000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 76.52600000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 76.00797784 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.666999999999994 | RDKit |